Description
OpenMolcas is a quantum chemistry software package.
More information
- Homepage: https://gitlab.com/Molcas/OpenMolcas
Available Versions of OpenMolcas
Version | Module | Available on |
|---|---|---|
23.06-intel-2022a-wfa | chem/OpenMolcas/23.06-intel-2022a-wfa | Noctua 2 |
23.06-intel-2022a | chem/OpenMolcas/23.06-intel-2022a | Noctua 2 |
22.10-intel-2022a | chem/OpenMolcas/22.10-intel-2022a | Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
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| Code Block | ||
|---|---|---|
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#!/usr/bin/env bash #SBATCH --nodes=1 #SBATCH --ntasks=16 #SBATCH --cpus-per-task=1 #SBATCH --job-name=caffeine #SBATCH --time=00:30:00 #SBATCH --partition=normal module reset module load chem/OpenMolcas/2223.1006-intel-2022a pymolcas -np ${SLURM_NTASKS} -nt ${SLURM_CPUS_PER_TASK} caffeine.input |
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